1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone

C17H11N5O3S — CID 155806420

IUPAC1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)c1n[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11N5O3S/c23-15(13-9-18-14-4-2-1-3-12(13)14)16-19-20-17(26)21(16)10-5-7-11(8-6-10)22(24)25/h1-9,18H,(H,20,26)
InChIKeyXWUKJUYFXLHPLP-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.55
Rot. Bonds4

About 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone

1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone (PubChem CID 155806420) has the molecular formula C17H11N5O3S and a molecular weight of 365.37 g/mol. Its IUPAC name is 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone
PubChem CID155806420
Molecular FormulaC17H11N5O3S
Molecular Weight365.37 g/mol
Exact Mass365.06
IUPAC Name1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone
SMILESO=C(c1c[nH]c2ccccc12)c1n[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11N5O3S/c23-15(13-9-18-14-4-2-1-3-12(13)14)16-19-20-17(26)21(16)10-5-7-11(8-6-10)22(24)25/h1-9,18H,(H,20,26)
InChIKeyXWUKJUYFXLHPLP-UHFFFAOYSA-N
XLogP3.55
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone?
The IUPAC name of 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone (CID 155806420) is 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone is O=C(c1c[nH]c2ccccc12)c1n[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone?
The InChIKey is XWUKJUYFXLHPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3S/c23-15(13-9-18-14-4-2-1-3-12(13)14)16-19-20-17(26)21(16)10-5-7-11(8-6-10)22(24)25/h1-9,18H,(H,20,26).
What are the key properties of 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone?
1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone has a molecular weight of 365.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 155806420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).